Synthesis, molecular structure, spectroscopic analysis, thermodynamic parameters and molecular modeling studies of (2-methoxyphenyl)oxalate

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dc.authoridKAYA KANTAR, GUNAY/0000-0002-0259-0417
dc.authoridSAHIN, ZARIFE SIBEL/0000-0003-2745-7871
dc.authoridSasmaz, Selami/0000-0001-5311-7550
dc.contributor.authorSahin, Zarife Sibel
dc.contributor.authorKantar, Gunay Kaya
dc.contributor.authorSasmaz, Selami
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:40:48Z
dc.date.available2025-03-23T19:40:48Z
dc.date.issued2015
dc.departmentSinop Üniversitesi
dc.description.abstractThe aim of this study is to find out the molecular characteristic and structural parameters that govern the chemical behavior of a new (2-methoxyphenyl)oxalate compound and to compare predictions made from theory with experimental observations. The title compound, (2-methoxyphenyl)oxalate, (I), (C16H14O6), has been synthesized. The compound has been characterized by elemental analysis, IR, H-1 NMR, C-13 NMR spectroscopies and single crystal X-ray diffraction techniques. Optimized molecular structure, harmonic vibrational frequencies, H-1 and C-13 NMR chemical shifts have been investigated by B3LYP/6-31G(d,p) method using density functional theory (DFT). The calculated results show that the predicted geometry can well reproduce structural parameters. In addition, global chemical reactivity descriptors, molecular electrostatic potential map (MEP), frontier molecular orbitals (FMOs), Mulliken population method and natural population analysis (NPA) and thermodynamic properties have also been studied. The energetic behavior of title compound has been examined in solvent media using polarizable continuum model (PCM). (c) 2015 Elsevier B.V. All rights reserved,
dc.identifier.doi10.1016/j.molstruc.2015.01.039
dc.identifier.endpage112
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84923239384
dc.identifier.scopusqualityQ1
dc.identifier.startpage104
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2015.01.039
dc.identifier.urihttps://hdl.handle.net/11486/6419
dc.identifier.volume1087
dc.identifier.wosWOS:000352748300014
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectDFT
dc.subjectX-ray
dc.subjectElectronic properties
dc.subjectIR
dc.subjectNMR
dc.titleSynthesis, molecular structure, spectroscopic analysis, thermodynamic parameters and molecular modeling studies of (2-methoxyphenyl)oxalate
dc.typeArticle

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